9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C29H38BrNO3 — CID 22333836

IUPAC9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C29H38BrNO3/c1-7-8-9-12-31-20-14-28(2,3)16-22(32)26(20)25(19-13-18(30)10-11-24(19)34-6)27-21(31)15-29(4,5)17-23(27)33/h10-11,13,25H,7-9,12,14-17H2,1-6H3
InChIKeyFXDDZZFJIZZKCX-UHFFFAOYSA-N
MW528.53 g/mol
LogP7.33
Rot. Bonds6

About 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 22333836) has the molecular formula C29H38BrNO3 and a molecular weight of 528.53 g/mol. Its IUPAC name is 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID22333836
Molecular FormulaC29H38BrNO3
Molecular Weight528.53 g/mol
Exact Mass527.20
IUPAC Name9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C29H38BrNO3/c1-7-8-9-12-31-20-14-28(2,3)16-22(32)26(20)25(19-13-18(30)10-11-24(19)34-6)27-21(31)15-29(4,5)17-23(27)33/h10-11,13,25H,7-9,12,14-17H2,1-6H3
InChIKeyFXDDZZFJIZZKCX-UHFFFAOYSA-N
XLogP7.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 22333836) is 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OC)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is FXDDZZFJIZZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrNO3/c1-7-8-9-12-31-20-14-28(2,3)16-22(32)26(20)25(19-13-18(30)10-11-24(19)34-6)27-21(31)15-29(4,5)17-23(27)33/h10-11,13,25H,7-9,12,14-17H2,1-6H3.
What are the key properties of 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 528.53 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 22333836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).